(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one

C20H25N3O3 — CID 90228472

IUPAC(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
SMILESC=C1NC(=O)N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3)C2
InChIInChI=1S/C20H25N3O3/c1-12-19(23-17(24)22-12)5-6-20(25)16-9-13-3-4-14(26-2)10-15(13)18(20,11-19)7-8-21-16/h3-4,10,16,21,25H,1,5-9,11H2,2H3,(H2,22,23,24)/t16-,18-,19+,20-/m1/s1
InChIKeyVELZCGGDXNZOBQ-RSPOEFSDSA-N
MW355.44 g/mol
LogP1.33
Rot. Bonds1

About (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one

(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one (PubChem CID 90228472) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one.

Molecular Properties

Compound Name(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
PubChem CID90228472
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
SMILESC=C1NC(=O)N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3)C2
InChIInChI=1S/C20H25N3O3/c1-12-19(23-17(24)22-12)5-6-20(25)16-9-13-3-4-14(26-2)10-15(13)18(20,11-19)7-8-21-16/h3-4,10,16,21,25H,1,5-9,11H2,2H3,(H2,22,23,24)/t16-,18-,19+,20-/m1/s1
InChIKeyVELZCGGDXNZOBQ-RSPOEFSDSA-N
XLogP1.33
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one?
The IUPAC name of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one (CID 90228472) is (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one.
What is the SMILES notation for (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one?
The canonical SMILES for (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one is C=C1NC(=O)N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3)C2.
What is the InChIKey of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one?
The InChIKey is VELZCGGDXNZOBQ-RSPOEFSDSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-12-19(23-17(24)22-12)5-6-20(25)16-9-13-3-4-14(26-2)10-15(13)18(20,11-19)7-8-21-16/h3-4,10,16,21,25H,1,5-9,11H2,2H3,(H2,22,23,24)/t16-,18-,19+,20-/m1/s1.
What are the key properties of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one?
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one has a molecular weight of 355.44 g/mol, XLogP of 1.33, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one is sourced from PubChem (CID 90228472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).